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用金属离子注入方法在锐钛矿TiO2薄膜中掺杂了V+,采用全势线性缀加平面波方法计算了锐钛矿TiO2及V+掺杂TiO2超原胞的电子结构,通过紫外-可见吸收光谱测试方法检测了注入不同剂量的V+对TiO2薄膜吸收光谱的影响.理论计算和实验结果表明,锐钛矿TiO2薄注入V+后,带隙宽度变小,吸收光谱发生红移,并且TiO
关键词:
+注入')" href="#">V+注入
2')" href="#">TiO2
全势线性缀加平面波方法
能带结构 相似文献
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Experimental and computational study of visible light-induced photocatalytic ability of nitrogen ions-implanted TiO2 nanotubes 下载免费PDF全文
Nitrogen-doped TiO2 nanotubes(TNTs)were prepared by ion implantation and anodic oxidation.The prepared samples were applied in photocatalytic(PC)oxidation of methyl blue,rhodamine B,and bisphenol A under light irradiation.To explore the influence of doped ions on the band and electronic structure of TiO2,computer simulations were performed using the VASP code implementing spin-polarized density functional theory(DFT).Both substitutional and interstitial nitrogen atoms were considered.The experimental and computational results propose that the electronic structure of TiO2 was modified because of the emergence of impurity states in the band gap by introducing nitrogen into the lattice,leading to the absorption of visible light.The synergy effects of tubular structures and doped nitrogen ions were responsible for highly efficient and stable PC activities induced by visible and ultraviolet(UV)light. 相似文献
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The electronic density of states and band structures of doped and un-doped anatase TiO2 were studied by the Linearized Augmented Plane Wave method based on the density functional theory. The calculation shows that the band structures of TiO2 crystals doped with transition metal atoms become narrower. Interesting, an excursion towards high energy level with increasing atomic number in the same element period could be observed after doping with transition metal atoms. 相似文献
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First-Principles Band Calculations on Electronic Structures of Ag-Doped Rutile and Anatase TiO2 下载免费PDF全文
The electronic structures of Ag-doped rutile and anatase Ti02 are studied by first-principles band calculations based on density functional theory with the full-potential linearized-augmented-plane-wave method. New occupied bands are found between the band gaps of both Ag-doped rutile and anatase TiO2. The formation of these new bands can be explained mainly by their orbitals of Ag 4d states mixed with Ti 3d states and are supposed to contribute to their visible light absorption. 相似文献
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